CID 156655563

C34H33NO3PPt- — CID 156655563

IUPAC—
SMILESCC(=O)/C=C(/C)O.CC1(C)c2[c-]c(-c3ccccn3)cc3c2P(=O)(c2ccccc21)c1ccccc1C3(C)C.[Pt]
InChIInChI=1S/C29H25NOP.C5H8O2.Pt/c1-28(2)20-11-5-7-14-25(20)32(31)26-15-8-6-12-21(26)29(3,4)23-18-19(17-22(28)27(23)32)24-13-9-10-16-30-24;1-4(6)3-5(2)7;/h5-17H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyPTBDPEIRWTVSOL-LWFKIUJUSA-N
MW729.69 g/mol
LogP6.50
Rot. Bonds2

About CID 156655563

CID 156655563 (PubChem CID 156655563) has the molecular formula C34H33NO3PPt- and a molecular weight of 729.69 g/mol.

Molecular Properties

Compound NameCID 156655563
PubChem CID156655563
Molecular FormulaC34H33NO3PPt-
Molecular Weight729.69 g/mol
Exact Mass729.19
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.CC1(C)c2[c-]c(-c3ccccn3)cc3c2P(=O)(c2ccccc21)c1ccccc1C3(C)C.[Pt]
InChIInChI=1S/C29H25NOP.C5H8O2.Pt/c1-28(2)20-11-5-7-14-25(20)32(31)26-15-8-6-12-21(26)29(3,4)23-18-19(17-22(28)27(23)32)24-13-9-10-16-30-24;1-4(6)3-5(2)7;/h5-17H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyPTBDPEIRWTVSOL-LWFKIUJUSA-N
XLogP6.50
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.69
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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8,8,14,14-tetramethyl-11-pyridin-2-yl-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide
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9-ethyl-3-pyridin-2-yl-2H-carbazol-2-ide;(Z)-4-hydroxypent-3-en-2-one;platinum
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(Z)-4-hydroxypent-3-en-2-one;iridium;2-N',2-N',7-N',7-N'-tetramethyl-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2',7'-diamine
CID 58793146

Frequently Asked Questions

What is the IUPAC name of CID 156655563?
The IUPAC name of CID 156655563 (CID 156655563) is not available.
What is the SMILES notation for CID 156655563?
The canonical SMILES for CID 156655563 is CC(=O)/C=C(/C)O.CC1(C)c2[c-]c(-c3ccccn3)cc3c2P(=O)(c2ccccc21)c1ccccc1C3(C)C.[Pt].
What is the InChIKey of CID 156655563?
The InChIKey is PTBDPEIRWTVSOL-LWFKIUJUSA-N. The full InChI is InChI=1S/C29H25NOP.C5H8O2.Pt/c1-28(2)20-11-5-7-14-25(20)32(31)26-15-8-6-12-21(26)29(3,4)23-18-19(17-22(28)27(23)32)24-13-9-10-16-30-24;1-4(6)3-5(2)7;/h5-17H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 156655563?
CID 156655563 has a molecular weight of 729.69 g/mol, XLogP of 6.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655563 is sourced from PubChem (CID 156655563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).